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feat: add fixed_axis keyword to enable 2d pressure coupling - #526

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feat: add fixed_axis keyword to enable 2d pressure coupling#526
ape33 wants to merge 1 commit into
devfrom
feat/2d-pressure-coupling

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@ape33

@ape33 ape33 commented Aug 19, 2026

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This PR solves issue #525

@ape33
ape33 requested a review from 97gamjak August 19, 2026 13:50
@ape33 ape33 added the new feature New feature or request label Aug 19, 2026
@ape33 ape33 linked an issue Aug 19, 2026 that may be closed by this pull request
@pq-perf-bot

pq-perf-bot Bot commented Aug 19, 2026

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⚡ Performance (instruction count) — ✅ no regressions

per-benchmark breakdown
benchmark base Ir PR Ir Δ
bondedForces 38.24M 38.24M +0.00%
boxTransforms 10.67M 10.67M +0.00%
constraints 11.06M 11.06M +0.00%
coulombKernel 5.80M 5.80M +0.00%
forceKernel 14.16M 14.16M -0.00%
integrator 32.91M 32.91M -0.00%
interWater 1681.41M 1681.41M +0.00%
kinetics 8.55M 8.55M +0.00%
linearAlgebra 2.08M 2.08M +0.00%
nonCoulombPairs 5.48M 5.48M +0.00%
shiftVector 5.81M 5.81M +0.00%
virial 9.10M 9.10M -0.00%

Deterministic callgrind instruction counts vs the base branch; gated at ±2%. Not wall-clock.

@codecov

codecov Bot commented Aug 19, 2026

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Codecov Report

❌ Patch coverage is 33.81295% with 92 lines in your changes missing coverage. Please review.
✅ Project coverage is 90.78%. Comparing base (ba3bc3d) to head (ffa85e7).

Files with missing lines Patch % Lines
src/manostat/stochasticRescalingManostat.cpp 17.07% 34 Missing ⚠️
src/manostat/berendsenManostat.cpp 21.21% 26 Missing ⚠️
src/input/inputFileParser/manostatInputParser.cpp 15.78% 16 Missing ⚠️
src/settings/manostatSettings.cpp 6.66% 14 Missing ⚠️
src/setup/manostatSetup.cpp 93.54% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##              dev     #526      +/-   ##
==========================================
- Coverage   91.31%   90.78%   -0.53%     
==========================================
  Files         319      319              
  Lines       14717    14826     +109     
  Branches     4909     4948      +39     
==========================================
+ Hits        13439    13460      +21     
- Misses       1192     1280      +88     
  Partials       86       86              

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Add 2D Periodic Pressure Coupling

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